Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.947 ± 0.018 | 32 | 169 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4519 | 4161 | 0.921 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1425 | 1360 | 0.954 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 347 | 346 | 0.999 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 152 | 158 | 1.037 | 4 | 4 |
CH | Methylidyne | 1 | Σ | 2909 | 2733 | 0.940 | 5 | 5 |
1 | Σ | 3201 | 5 | 6 | ||||
N2 | Nitrogen diatomic | 1 | Σg | 2438 | 2330 | 0.956 | 6 | 7 |
1 | Σg | 1824 | 1733 | 0.950 | 6 | 8 | ||
PH | phosphorus monohydride | 1 | Σ | 2407 | 2276 | 0.946 | 7 | 9 |
1 | Σ | 2429 | 2319 | 0.955 | 7 | 10 | ||
OH | Hydroxyl radical | 1 | Σ | 3809 | 3570 | 0.937 | 8 | 11 |
CO | Carbon monoxide | 1 | Σ | 2253 | 2143 | 0.951 | 9 | 12 |
1 | Σ | 2360 | 9 | 13 | ||||
SO | Sulfur monoxide | 1 | Σ | 1204 | 1138 | 0.945 | 10 | 14 |
1 | Σ | 1154 | 1054 | 0.914 | 10 | 15 | ||
HF | Hydrogen fluoride | 1 | Σ | 4243 | 3961 | 0.934 | 11 | 16 |
F2 | Fluorine diatomic | 1 | Σg | 1043 | 894 | 0.857 | 12 | 17 |
HCl | Hydrogen chloride | 1 | Σ | 3043 | 2886 | 0.949 | 13 | 18 |
AlCl | Aluminum monochloride | 1 | Σ | 488 | 478 | 0.979 | 14 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2304 | 2159 | 0.937 | 15 | 20 |
3 | Πu | 737 | 698 | 0.947 | 15 | 21 | ||
H2O | Water | 1 | A1 | 3906 | 3657 | 0.936 | 16 | 22 |
2 | A1 | 1717 | 1595 | 0.929 | 16 | 23 | ||
3 | B2 | 4017 | 3756 | 0.935 | 16 | 24 | ||
CO2 | Carbon dioxide | 1 | Σg | 1418 | 1333 | 0.940 | 17 | 25 |
2 | Σu | 2490 | 2349 | 0.943 | 17 | 26 | ||
3 | Πu | 716 | 667 | 0.932 | 17 | 27 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1240 | 1151 | 0.928 | 18 | 28 |
2 | A1 | 542 | 518 | 0.955 | 18 | 29 | ||
3 | B2 | 1463 | 1362 | 0.931 | 18 | 30 | ||
C2H2 | Acetylene | 1 | Σg | 3587 | 3374 | 0.941 | 19 | 31 |
2 | Σg | 2078 | 1974 | 0.950 | 19 | 32 | ||
3 | Σu | 3485 | 3289 | 0.944 | 19 | 33 | ||
4 | Πg | 566 | 612 | 1.082 | 19 | 34 | ||
5 | Πu | 795 | 730 | 0.918 | 19 | 35 | ||
NH3 | Ammonia | 1 | A1 | 3533 | 3337 | 0.944 | 20 | 36 |
2 | A1 | 1148 | 950 | 0.828 | 20 | 37 | ||
3 | E | 3664 | 3444 | 0.940 | 20 | 38 | ||
4 | E | 1720 | 1627 | 0.946 | 20 | 39 | ||
H2CO | Formaldehyde | 1 | A1 | 2989 | 2782 | 0.931 | 21 | 40 |
2 | A1 | 1863 | 1746 | 0.937 | 21 | 41 | ||
3 | A1 | 1575 | 1500 | 0.952 | 21 | 42 | ||
4 | B1 | 1220 | 1167 | 0.956 | 21 | 43 | ||
5 | B2 | 3059 | 2843 | 0.929 | 21 | 44 | ||
6 | B2 | 1302 | 1249 | 0.959 | 21 | 45 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 920 | 888 | 0.965 | 22 | 46 |
2 | A2" | 725 | 691 | 0.953 | 22 | 47 | ||
3 | E' | 1534 | 1449 | 0.945 | 22 | 48 | ||
4 | E' | 503 | 480 | 0.955 | 22 | 49 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 723 | 690 | 0.955 | 23 | 50 |
2 | A2" | 311 | 297 | 0.954 | 23 | 51 | ||
3 | E' | 1005 | 935 | 0.931 | 23 | 52 | ||
4 | E' | 248 | 263 | 1.062 | 23 | 53 | ||
CH4 | Methane | 1 | A1 | 3092 | 2917 | 0.943 | 24 | 54 |
2 | E | 1597 | 1534 | 0.960 | 24 | 55 | ||
3 | T2 | 3222 | 3019 | 0.937 | 24 | 56 | ||
4 | T2 | 1377 | 1306 | 0.948 | 24 | 57 | ||
C2H4 | Ethylene | 1 | Ag | 3215 | 3026 | 0.941 | 25 | 58 |
2 | Ag | 1716 | 1623 | 0.946 | 25 | 59 | ||
3 | Ag | 1401 | 1342 | 0.958 | 25 | 60 | ||
4 | Au | 1077 | 1023 | 0.949 | 25 | 61 | ||
5 | B1u | 3196 | 2989 | 0.935 | 25 | 62 | ||
6 | B1u | 1497 | 1444 | 0.965 | 25 | 63 | ||
7 | B2g | 980 | 940 | 0.959 | 25 | 64 | ||
8 | B2u | 3303 | 3105 | 0.940 | 25 | 65 | ||
9 | B2u | 834 | 826 | 0.990 | 25 | 66 | ||
10 | B3g | 3279 | 3086 | 0.941 | 25 | 67 | ||
11 | B3g | 1258 | 1217 | 0.967 | 25 | 68 | ||
12 | B3u | 997 | 949 | 0.952 | 25 | 69 | ||
C3H2N2 | Malononitrile | 1 | A1 | 3124 | 2935 | 0.940 | 26 | 70 |
2 | A1 | 2403 | 2275 | 0.947 | 26 | 71 | ||
3 | A1 | 1483 | 1395 | 0.940 | 26 | 72 | ||
4 | A1 | 915 | 890 | 0.973 | 26 | 73 | ||
5 | A1 | 589 | 582 | 0.988 | 26 | 74 | ||
6 | A1 | 149 | 167 | 1.121 | 26 | 75 | ||
7 | A2 | 1270 | 1220 | 0.961 | 26 | 76 | ||
8 | A2 | 376 | 367 | 0.975 | 26 | 77 | ||
9 | B1 | 3173 | 2968 | 0.935 | 26 | 78 | ||
10 | B1 | 961 | 933 | 0.971 | 26 | 79 | ||
11 | B1 | 347 | 337 | 0.971 | 26 | 80 | ||
12 | B2 | 2402 | 2275 | 0.947 | 26 | 81 | ||
13 | B2 | 1375 | 1318 | 0.958 | 26 | 82 | ||
14 | B2 | 1008 | 982 | 0.974 | 26 | 83 | ||
15 | B2 | 376 | 366 | 0.974 | 26 | 84 | ||
C2H6 | Ethane | 1 | A1g | 3099 | 2954 | 0.953 | 27 | 85 |
2 | A1g | 1461 | 1388 | 0.950 | 27 | 86 | ||
3 | A1g | 1029 | 995 | 0.967 | 27 | 87 | ||
4 | A1u | 314 | 289 | 0.921 | 27 | 88 | ||
5 | A2u | 3100 | 2896 | 0.934 | 27 | 89 | ||
6 | A2u | 1439 | 1379 | 0.958 | 27 | 90 | ||
7 | Eg | 3167 | 2969 | 0.937 | 27 | 91 | ||
8 | Eg | 1539 | 1468 | 0.954 | 27 | 92 | ||
9 | Eg | 1246 | 1190 | 0.955 | 27 | 93 | ||
10 | Eu | 3189 | 2985 | 0.936 | 27 | 94 | ||
11 | Eu | 1543 | 1469 | 0.952 | 27 | 95 | ||
12 | Eu | 834 | 822 | 0.986 | 27 | 96 | ||
C3H5 | Allyl radical | 1 | A1 | 3320 | 3114 | 0.938 | 28 | 97 |
2 | A1 | 3223 | 3048 | 0.946 | 28 | 98 | ||
4 | A1 | 1555 | 1488 | 0.957 | 28 | 99 | ||
5 | A1 | 1308 | 1245 | 0.952 | 28 | 100 | ||
6 | A1 | 1067 | 1066 | 0.999 | 28 | 101 | ||
7 | A1 | 431 | 427 | 0.991 | 28 | 102 | ||
9 | A2 | 592 | 549 | 0.928 | 28 | 103 | ||
10 | B1 | 1069 | 968 | 0.906 | 28 | 104 | ||
11 | B1 | 847 | 802 | 0.946 | 28 | 105 | ||
12 | B1 | 563 | 518 | 0.920 | 28 | 106 | ||
13 | B2 | 3317 | 3105 | 0.936 | 28 | 107 | ||
14 | B2 | 3213 | 3016 | 0.939 | 28 | 108 | ||
15 | B2 | 1518 | 1463 | 0.964 | 28 | 109 | ||
16 | B2 | 1437 | 1389 | 0.967 | 28 | 110 | ||
17 | B2 | 1157 | 1182 | 1.021 | 28 | 111 | ||
C3H6 | Cyclopropane | 1 | A1' | 3209 | 3038 | 0.947 | 29 | 112 |
2 | A1' | 1555 | 1479 | 0.951 | 29 | 113 | ||
3 | A1' | 1243 | 1188 | 0.955 | 29 | 114 | ||
4 | A1" | 1184 | 1126 | 0.951 | 29 | 115 | ||
5 | A2' | 1118 | 1070 | 0.957 | 29 | 116 | ||
6 | A2" | 3303 | 3103 | 0.939 | 29 | 117 | ||
7 | A2" | 866 | 854 | 0.986 | 29 | 118 | ||
8 | E' | 3199 | 3025 | 0.946 | 29 | 119 | ||
9 | E' | 1500 | 1438 | 0.959 | 29 | 120 | ||
10 | E' | 1093 | 1029 | 0.941 | 29 | 121 | ||
11 | E' | 925 | 866 | 0.936 | 29 | 122 | ||
12 | E" | 3285 | 3082 | 0.938 | 29 | 123 | ||
13 | E" | 1237 | 1188 | 0.961 | 29 | 124 | ||
14 | E" | 751 | 739 | 0.984 | 29 | 125 | ||
CH2CHCH3 | Propene | 1 | A' | 3289 | 3090 | 0.940 | 30 | 126 |
2 | A' | 3209 | 3013 | 0.939 | 30 | 127 | ||
3 | A' | 3196 | 2991 | 0.936 | 30 | 128 | ||
4 | A' | 3178 | 2954 | 0.930 | 30 | 129 | ||
5 | A' | 3087 | 2871 | 0.930 | 30 | 130 | ||
6 | A' | 1748 | 1650 | 0.944 | 30 | 131 | ||
7 | A' | 1530 | 1470 | 0.961 | 30 | 132 | ||
8 | A' | 1481 | 1420 | 0.959 | 30 | 133 | ||
9 | A' | 1439 | 1378 | 0.957 | 30 | 134 | ||
10 | A' | 1348 | 1297 | 0.962 | 30 | 135 | ||
11 | A' | 1212 | 1171 | 0.966 | 30 | 136 | ||
12 | A' | 958 | 963 | 1.005 | 30 | 137 | ||
13 | A' | 945 | 920 | 0.973 | 30 | 138 | ||
14 | A' | 425 | 428 | 1.007 | 30 | 139 | ||
15 | A" | 3154 | 2954 | 0.937 | 30 | 140 | ||
16 | A" | 1517 | 1443 | 0.951 | 30 | 141 | ||
17 | A" | 1090 | 1045 | 0.959 | 30 | 142 | ||
18 | A" | 1046 | 991 | 0.947 | 30 | 143 | ||
19 | A" | 964 | 912 | 0.946 | 30 | 144 | ||
20 | A" | 597 | 578 | 0.969 | 30 | 145 | ||
21 | A" | 203 | 174 | 0.858 | 30 | 146 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3202 | 3005 | 0.939 | 31 | 147 |
2 | A' | 3184 | 2955 | 0.928 | 31 | 148 | ||
3 | A' | 3151 | 2927 | 0.929 | 31 | 149 | ||
4 | A' | 3099 | 2878 | 0.929 | 31 | 150 | ||
5 | A' | 1540 | 1472 | 0.956 | 31 | 151 | ||
6 | A' | 1527 | 1454 | 0.952 | 31 | 152 | ||
7 | A' | 1454 | 1390 | 0.956 | 31 | 153 | ||
8 | A' | 1326 | 1270 | 0.958 | 31 | 154 | ||
9 | A' | 1213 | 1163 | 0.959 | 31 | 155 | ||
10 | A' | 1106 | 1065 | 0.963 | 31 | 156 | ||
11 | A' | 927 | 888 | 0.958 | 31 | 157 | ||
12 | A' | 669 | 633 | 0.946 | 31 | 158 | ||
13 | A' | 427 | 418 | 0.979 | 31 | 159 | ||
14 | A' | 342 | 336 | 0.984 | 31 | 160 | ||
15 | A' | 279 | 253 | 0.908 | 31 | 161 | ||
16 | A" | 3198 | 2997 | 0.937 | 31 | 162 | ||
17 | A" | 3178 | 2985 | 0.939 | 31 | 163 | ||
18 | A" | 3096 | 2947 | 0.952 | 31 | 164 | ||
19 | A" | 1519 | 1472 | 0.969 | 31 | 165 | ||
20 | A" | 1515 | 1454 | 0.960 | 31 | 166 | ||
21 | A" | 1441 | 1377 | 0.956 | 31 | 167 | ||
22 | A" | 1388 | 1334 | 0.961 | 31 | 168 | ||
23 | A" | 1176 | 1123 | 0.955 | 31 | 169 | ||
24 | A" | 974 | 972 | 0.998 | 31 | 170 | ||
25 | A" | 954 | 936 | 0.981 | 31 | 171 | ||
26 | A" | 329 | 317 | 0.962 | 31 | 172 | ||
27 | A" | 248 | 276 | 1.114 | 31 | 173 |
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0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
Ratio of experimental frequency to calculated frequency |